PubChemLite - Chembl190608 (C22H25N3O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N)NC(=O)C1(CCN1C(=O)OCC2=CC=CC=C2)CC3=CC=CC=C3

InChI

InChI=1S/C22H25N3O4/c1-16(19(23)26)24-20(27)22(14-17-8-4-2-5-9-17)12-13-25(22)21(28)29-15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H2,23,26)(H,24,27)/t16-,22?/m0/s1

InChIKey

WJMNYZMSFOBXQL-CISYCMJJSA-N

Compound name

benzyl 2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-benzylazetidine-1-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.19178	202.5
[M+Na]+	418.17372	202.4
[M-H]-	394.17722	208.5
[M+NH4]+	413.21832	205.3
[M+K]+	434.14766	203.5
[M+H-H2O]+	378.18176	186.2
[M+HCOO]-	440.18270	219.1
[M+CH3COO]-	454.19835	226.6
[M+Na-2H]-	416.15917	200.7
[M]+	395.18395	209.1
[M]-	395.18505	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.19178

202.5

[M+Na]+

418.17372

202.4

[M-H]-

394.17722

208.5

[M+NH4]+

413.21832

205.3

[M+K]+

434.14766

203.5

[M+H-H2O]+

378.18176

186.2

[M+HCOO]-

440.18270

219.1

[M+CH3COO]-

454.19835

226.6

[M+Na-2H]-

416.15917

200.7

[M]+

395.18395

209.1

[M]-

395.18505

209.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl190608

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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